(3R,3aR,4S,4aR,5S,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C27H38N2O3 — CID 163074728

IUPAC(3R,3aR,4S,4aR,5S,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCc1ccc(C)c(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@@H](O)[C@@H]34)CC2)c1
InChIInChI=1S/C27H38N2O3/c1-17-8-9-18(2)22(14-17)29-12-10-28(11-13-29)16-21-24-23(32-26(21)31)15-20-7-5-6-19(3)27(20,4)25(24)30/h7-9,14,19,21,23-25,30H,5-6,10-13,15-16H2,1-4H3/t19-,21-,23+,24-,25-,27+/m0/s1
InChIKeyLSGWJALQGUMIRM-PFSXVCQUSA-N
MW438.61 g/mol
LogP3.71
Rot. Bonds3

About (3R,3aR,4S,4aR,5S,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3R,3aR,4S,4aR,5S,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 163074728) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is (3R,3aR,4S,4aR,5S,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,4S,4aR,5S,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID163074728
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name(3R,3aR,4S,4aR,5S,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCc1ccc(C)c(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@@H](O)[C@@H]34)CC2)c1
InChIInChI=1S/C27H38N2O3/c1-17-8-9-18(2)22(14-17)29-12-10-28(11-13-29)16-21-24-23(32-26(21)31)15-20-7-5-6-19(3)27(20,4)25(24)30/h7-9,14,19,21,23-25,30H,5-6,10-13,15-16H2,1-4H3/t19-,21-,23+,24-,25-,27+/m0/s1
InChIKeyLSGWJALQGUMIRM-PFSXVCQUSA-N
XLogP3.71
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,3aR,4S,4aR,5S,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4S,4aR,5S,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aR,4S,4aR,5S,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 163074728) is (3R,3aR,4S,4aR,5S,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aR,4S,4aR,5S,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aR,4S,4aR,5S,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is Cc1ccc(C)c(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@@H](O)[C@@H]34)CC2)c1.
What is the InChIKey of (3R,3aR,4S,4aR,5S,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is LSGWJALQGUMIRM-PFSXVCQUSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-17-8-9-18(2)22(14-17)29-12-10-28(11-13-29)16-21-24-23(32-26(21)31)15-20-7-5-6-19(3)27(20,4)25(24)30/h7-9,14,19,21,23-25,30H,5-6,10-13,15-16H2,1-4H3/t19-,21-,23+,24-,25-,27+/m0/s1.
What are the key properties of (3R,3aR,4S,4aR,5S,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3R,3aR,4S,4aR,5S,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 438.61 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4S,4aR,5S,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 163074728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).